CID 11505008
Calpain inhibitor iv
Structural Information
- Molecular Formula
- C30H40FN3O6
- SMILES
- CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)CF)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
- InChI
- InChI=1S/C30H40FN3O6/c1-19(2)14-25(28(37)32-24(27(36)17-31)16-21-10-12-23(35)13-11-21)33-29(38)26(15-20(3)4)34-30(39)40-18-22-8-6-5-7-9-22/h5-13,19-20,24-26,35H,14-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)/t24-,25-,26-/m0/s1
- InChIKey
- JCRSHQCFRMCMOC-GSDHBNRESA-N
- Compound name
- benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 558.29738 | 238.3 |
[M+Na]+ | 580.27932 | 233.7 |
[M-H]- | 556.28282 | 239.5 |
[M+NH4]+ | 575.32392 | 239.3 |
[M+K]+ | 596.25326 | 233.4 |
[M+H-H2O]+ | 540.28736 | 227.1 |
[M+HCOO]- | 602.28830 | 250.7 |
[M+CH3COO]- | 616.30395 | 260.8 |
[M+Na-2H]- | 578.26477 | 228.0 |
[M]+ | 557.28955 | 238.1 |
[M]- | 557.29065 | 238.1 |